Metadata-Version: 2.4
Name: aiida-qe-xspec
Version: 0.1.2
Summary: AiiDA plugin for core-level spectroscopy calculations with Quantum ESPRESSO.
Keywords: aiida,workflows,core-level,spectroscopy
Author: aiida-qe-xspec team
Requires-Python: >=3.9
Description-Content-Type: text/markdown
Classifier: Development Status :: 4 - Beta
Classifier: Framework :: AiiDA
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: POSIX :: Linux
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Topic :: Scientific/Engineering
License-File: LICENSE
Requires-Dist: aiida-core>=2.3
Requires-Dist: aiida-quantumespresso>=4.5
Requires-Dist: mypy==1.6.1 ; extra == "dev"
Requires-Dist: pre-commit ; extra == "dev"
Requires-Dist: pytest~=6.2 ; extra == "dev"
Requires-Dist: pytest-regressions ; extra == "dev"
Requires-Dist: myst-parser ; extra == "docs"
Requires-Dist: pydata-sphinx-theme~=0.14.3 ; extra == "docs"
Requires-Dist: sphinx~=7.2 ; extra == "docs"
Requires-Dist: sphinx-copybutton~=0.5.0 ; extra == "docs"
Requires-Dist: sphinx-click~=4.0 ; extra == "docs"
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Requires-Dist: sphinx-favicon ; extra == "docs"
Project-URL: documentation, https://aiida-qe-xspec.readthedocs.io/
Project-URL: homepage, https://github.com/aiidaplugins/aiida-qe-xspec
Project-URL: source, https://github.com/aiidaplugins/aiida-qe-xspec
Project-URL: tracker, https://github.com/aiidaplugins/aiida-qe-xspec/issues
Provides-Extra: dev
Provides-Extra: docs

# AiiDA QE Xspec

## Overview

AiiDA QE Xspec is an AiiDA plugin designed for core-level spectroscopy calculations using Quantum ESPRESSO. It provides workflows for X-ray Absorption Spectroscopy (XAS) and X-ray Photoelectron Spectroscopy (XPS), enabling automated and reproducible calculations within the AiiDA framework.

## Features

- **X-ray Absorption Spectroscopy (XAS)** using the `XSpectra` module of Quantum ESPRESSO.
- **X-ray Photoelectron Spectroscopy (XPS)** calculations via the `XpsWorkChain`.
- **Integration with AiiDAlab**, providing a user-friendly interface for spectroscopy simulations.
- **FAIR data principles** with provenance tracking via AiiDA.

## Installation

To install AiiDA QE Xspec, ensure you have AiiDA and Quantum ESPRESSO set up, then run:

```bash
pip install aiida-qe-xspec
```

## Usage
Please refer to the [documentation](https://aiida-qe-xspec.readthedocs.io) for detailed instructions on how to use AiiDA QE Xspec.

## Citing AiiDA QE Xspec

If you use AiiDA QE Xspec in your research, please cite the following resources:

- [Cite AiiDA](https://aiida.readthedocs.io/projects/aiida-core/en/latest/#how-to-cite)
- [Cite AiiDAlab](https://aiidalab.readthedocs.io/en/latest/index.html#how-to-cite)
- [Cite Quantum ESPRESSO](https://www.quantum-espresso.org/Doc/user_guide/node6.html)

## Acknowledgements

We acknowledge support from:

- [BIG-MAP project](https://www.big-map.eu) (Horizon 2020 Grant No. 957189)
- [MARVEL National Centre for Competency in Research](http://nccr-marvel.ch) (Swiss National Science Foundation)
- [MARKETPLACE project](https://www.the-marketplace-project.eu/) (Horizon 2020 Grant No. 760173)
- [MaX European Centre of Excellence](http://www.max-centre.eu/) (Horizon 2020 EINFRA-5 Grant No. 676598)
- [DOME 4.0 project](https://dome40.eu/) (Horizon 2020 Grant No. 953163)

## License

This project is licensed under the MIT License - see the [LICENSE](LICENSE) file for details.

